Sent from my Huawei Mobile Original Message Subject: Is parity analysis using group theory right?From: ark6...@gmail.comTo: wien@zeus.theochem.tuwien.ac.atCC: Is this criterion realy shows the parity of underlying wave function? I think it shows just symmetry group of hamiltonian.

Sent from my Huawei MobileIs this criterion realy shows the parity of underlying wave function? I think it shows just symmetry group of hamiltonian. How they are related to eigen functions?Or alternatively I should compute expectation value of parity which seems to be imposible. If anyone can

Previous advice for troubleshooting the SELECT error with E-top of -200
can be found at:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg14046.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12625.html
On 6/27/2016 3:08 PM, ADIL ES-SMAIRI wrote:
Dear

Dear Blaha sir,I want to optimize the structure but the calculation stops and
displays the following message.
how I can solve this problems:
** Error in Parallel LAPW1
** LAPW1 STOPPED at Ù† ÙŠÙˆÙ† 27 13:07:33 WET 2016
** check ERROR FILES!
'SELECT' - no energy limits found for atom 1 L=

On Mon, Jun 27, 2016 at 11:17:47AM +0200, Luciano Ortenzi wrote:
>
>
> is a*b*c=1002,09359 Bohr^3.
>
> Here is the struct file.
> Best!
>
> Title
> CXY LATTICE,NONEQUIV.ATOMS: 1 64_Cmca
> MODE OF CALC=RELA unit=ang
> 6.264445 19.558673 8.178738 90.00 90.00 90.00

Dear Wien2k developers/users,
hi,
i'm trying to calculate the parity of bands at different K-points (with
inclusion of SOC)
can any one guide me how i can do it
Regards,
Arshad
--
*M. Arshad Farhan*
EMMG, Physics Division
PINSTECH, Islamabad
___
Wien

Dear all,
Before calculating the bandstructure of black phosphorus at ambient
pressure (space group 64_Cmca)
I run a scf cicle and check for the unit cell volume (grep :VOL *.scf).
It turns out that the volume of the unit cell is half of the value I expected.
Namely
:VOL : UNIT CELL VOLUME

The lattice constants are those of the conventional unit cell.
:VOL is the volume of the primitive unit cell.
On Monday 2016-06-27 11:17, Luciano Ortenzi wrote:
Date: Mon, 27 Jun 2016 11:17:47
From: Luciano Ortenzi
Reply-To: A Mailing list for WIEN2k

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